4-(4-Fluorophenoxy)benzoic acid

Base Information

• Chemical Name: 4-(4-Fluorophenoxy)benzoic acid
• CAS No.: 129623-61-6
• Molecular Formula: C13H9FO3
• Molecular Weight: 232.211
• Hs Code.: 2918990090
• European Community (EC) Number: 624-481-7
• DSSTox Substance ID: DTXSID70407441
• Wikidata: Q82212694
• Mol file: 129623-61-6.mol

Synonyms:4-(4-Fluorophenoxy)benzoic acid;129623-61-6;Benzoic acid, 4-(4-fluorophenoxy)-;MFCD01631892;4-(4-FLUOROPHENOXY)BENZOICACID;SCHEMBL3315939;4-4-fluoro-phenoxy-benzoic acid;DTXSID70407441;YYKALFXKRWCSLY-UHFFFAOYSA-N;4-carboxy-4'-fluorodiphenyl ether;AR1898;AKOS000264067;4-(4-Fluorophenoxy)benzoic acid, 97%;DS-15445;SY096660;CS-0045357;EN300-15390;A920204;J-005696

Chemical Property of 4-(4-Fluorophenoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 7.57E-06mmHg at 25°C
• Melting Point: 171-175oC
• Boiling Point: 361.2oC at 760 mmHg
• Flash Point: 172.2oC
• PSA: 46.53000
• Density: 1.313g/cm3
• LogP: 3.31620
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 232.05357231
• Heavy Atom Count: 17
• Complexity: 253

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(4-Fluorophenoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 22-36-50/53
• Safety Statements: 26-60-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)F

Technology Process of 4-(4-Fluorophenoxy)benzoic acid

There total 9 articles about 4-(4-Fluorophenoxy)benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

aqueous LiOH + 4-fluoroboronic acid (1765-93-1) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → 4-(4-fluorophenoxy)benzoic acid (129623-61-6)

Guidance literature:

With hydrogenchloride; triethanolamine; copper diacetate; silica gel; In 1,4-dioxane; dichloromethane;

Reference yield: 90.0%

4-fluoroboronic acid (1765-93-1) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → 4-(4-fluorophenoxy)benzoic acid (129623-61-6)

Guidance literature:

4-fluoroboronic acid; methyl 4-hydroxylbenzoate; With molecular sieve; copper diacetate; triethylamine; In dichloromethane; at 20 ℃; for 16h;

With hydrogenchloride; lithium hydroxide; In 1,4-dioxane; water; at 20 ℃; for 18h;

Reference yield:

ethyl 4-(4-fluorophenoxy)benzoate → 4-(4-fluorophenoxy)benzoic acid (129623-61-6)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 80 ℃; for 1h;

DOI:10.1007/s12272-018-1050-2

upstream raw materials:

4-(4-fluorophenoxy)benzaldehyde

4-fluoroboronic acid

methyl 4-hydroxylbenzoate

4-fluorobenzoic acid ethyl ester

Downstream raw materials:

2-({1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl}methyl)-4-methyl-N-(2,2,2-trifluoroethyl)-2H-indazole-5-carboxamide

Refernces

• 1、 Zheng, Man-Yi,Huang, Zhi-Ning,Yang, Shao-Mei,Han-Liang,Lu-Xu,Wang, Bao-Rui,Wang, Li-Juan,Wang, Hai-Li,Li, Shan-Hua,Li, Fu-Nan. "Design, synthesis, and structure-activity relationship studies of novel diaryl ether amides as potential antitumor agents". . p. 727 - 736. Retrieved 2019/05/22.
• 2、 -. "Substituted-aryl 7-aza[2.2.1]bicycloheptanes for the treatment of disease". . . Retrieved 2008/06/13.